HINFile Class Reference
[Molecular structure file formats]

HyperChem file class. More...

#include <HINFile.h>

Inheritance diagram for HINFile:

List of all members.

Public Member Functions
Constructors and Destructors
	HINFile () throw ()
	Default constructor.
	HINFile (const HINFile &file) throw (Exception::FileNotFound)
	Copy constructor.
	HINFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound)
	Detailed constructor.
virtual	~HINFile () throw ()
	Destructor.
Assignment.
const HINFile &	operator= (const HINFile &rhs) throw (Exception::FileNotFound)
	Assignment operator.
Reading and Writing of Kernel Datastructures
virtual bool	write (const Molecule &molecule) throw (File::CannotWrite)
	Write a molecule to a HIN file.
virtual bool	write (const System &system) throw (File::CannotWrite)
	Write a system to a HIN file.
virtual Molecule *	read () throw (Exception::ParseError)
	Read a system from the HIN file.
virtual bool	read (System &system) throw (Exception::ParseError)
	Read a system.
Accessors
bool	hasPeriodicBoundary () const
	Check for a periodic boundary in the file.
SimpleBox3	getPeriodicBoundary () const
	Return the periodic boundary of the file.
float	getTemperature () const
	Return the temperature stored in the file.
Protected Member Functions
virtual void	initRead_ ()
	Initialize temperature and box dimensions prior to reading a system.
void	writeAtom_ (const Atom &atom, Size number, Size atom_offset)
Protected Attributes
SimpleBox3	box_
float	temperature_

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Detailed Description

HyperChem file class.

This class enables BALL to read and write HyperChem HIN files.

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Member Function Documentation

SimpleBox3 HINFile::getPeriodicBoundary (   )  const

Return the periodic boundary of the file. An emptry box is returned if no periodic boundary is defined. Returns: the boundary box

float HINFile::getTemperature (   )  const

Return the temperature stored in the file. HIN files may contain a sys entry containing the temperature of the last simulation step. If it is set, it is returned. Otherwise 0 is returned. Returns: the final simulation temperature

bool HINFile::hasPeriodicBoundary (   )  const

Check for a periodic boundary in the file.

const HINFile& HINFile::operator= (  const HINFile &  rhs  )  throw (Exception::FileNotFound)

Assignment operator.

virtual bool HINFile::read (  System &  system  )  throw (Exception::ParseError) [virtual]

Read a system. This method will read all molecules contained in the file and add them to the system. The default implementation calls read() until false is returned and adds the molecules read to the system. Returns: true if anything could be read Exceptions: Exception::ParseError  if the file could not be parsed while reading a molecule Reimplemented from GenericMolFile.

virtual bool HINFile::write (  const System &  system  )  throw (File::CannotWrite) [virtual]

Write a system to a HIN file. Note that this changes the properties of atoms in the system. Reimplemented from GenericMolFile.

virtual bool HINFile::write (  const Molecule &  molecule  )  throw (File::CannotWrite) [virtual]

Write a molecule to a HIN file. Note that this changes the properties of atoms in the system. Reimplemented from GenericMolFile.